LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Demonstrate MLIAP/PyTorch interface to linear SNAP potential

# Initialize simulation

variable nsteps index 100
variable nrep equal 4
variable a equal 3.316
units           metal

# generate the box and atom positions using a BCC lattice

variable nx equal ${nrep}
variable nx equal 4
variable ny equal ${nrep}
variable ny equal 4
variable nz equal ${nrep}
variable nz equal 4

boundary        p p p

lattice         bcc $a
lattice         bcc 3.316
Lattice spacing in x,y,z = 3.316 3.316 3.316
region          box block 0 ${nx} 0 ${ny} 0 ${nz}
region          box block 0 4 0 ${ny} 0 ${nz}
region          box block 0 4 0 4 0 ${nz}
region          box block 0 4 0 4 0 4
create_box      1 box
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 128 atoms
  using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
  create_atoms CPU = 0.000 seconds

mass 1 180.88

# choose potential

pair_style mliap model mliappy Ta_ACE.mliap.pytorch.model.pt descriptor ace linear_ACE_ccs.yace
Loading python model complete.
pair_coeff * * Ta

# Setup output

compute  eatom all pe/atom
compute  energy all reduce sum c_eatom

compute  satom all stress/atom NULL
compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)

thermo_style    custom step temp epair c_energy etotal press v_press
thermo          10
thermo_modify norm yes

# Set up NVE run

timestep 0.5e-3
neighbor 1.0 bin
neigh_modify once no every 1 delay 0 check yes

# Run MD

velocity all create 300.0 4928459 loop geom
fix 1 all nve
run             ${nsteps}
run             100
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.62
  ghost atom cutoff = 10.62
  binsize = 5.3099999, bins = 3 3 3
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair mliap, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 69.54 | 69.54 | 69.54 Mbytes
   Step          Temp          E_pair        c_energy        TotEng         Press         v_press    
         0   300           -10.649822     -10.649822     -10.611347     -149369.7       149369.7     
        10   301.54363     -10.65002      -10.65002      -10.611347     -149189.04      149189.04    
        20   310.2497      -10.651137     -10.651137     -10.611347     -148663.85      148663.85    
        30   325.56462     -10.653101     -10.653101     -10.611347     -147792.6       147792.6     
        40   346.54011     -10.655791     -10.655791     -10.611347     -146568.54      146568.54    
        50   371.896       -10.659043     -10.659043     -10.611348     -144972.13      144972.13    
        60   400.11547     -10.662663     -10.662663     -10.611348     -143011.4       143011.4     
        70   429.4367      -10.666423     -10.666423     -10.611348     -140773.79      140773.79    
        80   457.62121     -10.685721     -10.685721     -10.627031     -137496.07      137496.07    
        90   481.87191     -10.697719     -10.697719     -10.635919     -133888.57      133888.57    
       100   500.38073     -10.708101     -10.708101     -10.643927     -130768.99      130768.99    
Loop time of 94.0137 on 1 procs for 100 steps with 128 atoms

Performance: 0.046 ns/day, 522.299 hours/ns, 1.064 timesteps/s, 136.150 atom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.01      | 94.01      | 94.01      |   0.0 |100.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0011604  | 0.0011604  | 0.0011604  |   0.0 |  0.00
Output  | 0.0011648  | 0.0011648  | 0.0011648  |   0.0 |  0.00
Modify  | 0.00031951 | 0.00031951 | 0.00031951 |   0.0 |  0.00
Other   |            | 0.0007277  |            |       |  0.00

Nlocal:            128 ave         128 max         128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2203 ave        2203 max        2203 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        36096 ave       36096 max       36096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 36096
Ave neighs/atom = 282
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:01:36
